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| dc.contributor.author | Long, Run | |
| dc.contributor.author | English, Niall J. | |
| dc.date.accessioned | 2011-02-23T09:47:16Z | |
| dc.date.available | 2011-02-23T09:47:16Z | |
| dc.date.copyright | 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim | en |
| dc.date.issued | 2010-08-23 | |
| dc.identifier.citation | ChemPhysChem | en |
| dc.identifier.issn | 1439-7641 | |
| dc.identifier.uri | http://hdl.handle.net/10197/2790 | |
| dc.description.abstract | The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence of an interstitial site. It was found that V should exist as a V4+ ion in the replacement of Ti in the anatase lattice, the electron transitions of which to the conduction band from V 3d states are responsible for the experimentally observed visible-light absorption. The influence of V dopant concentration on the electronic and magnetic properties is also discussed, such as the influence of the U value in systems containing oxygen vacancies and spin flip phenomena for interstitial V-doping. | en |
| dc.description.sponsorship | Science Foundation Ireland | en |
| dc.description.sponsorship | Irish Research Council for Science, Engineering and Technology | en |
| dc.description.sponsorship | Other funder | en |
| dc.format.extent | 752010 bytes | |
| dc.format.mimetype | application/pdf | |
| dc.language.iso | en | en |
| dc.publisher | Wiley | en |
| dc.relation.requires | Chemical and Bioprocess Engineering Research Collection | en |
| dc.rights | This is the authors' version of the following article: "First-principles calculation of electronic structure of V-doped anatase TiO2" published in ChemPhysChem, 11 (12): 2606-2611. It is available in its final form at http://dx.doi.org/10.1002/cphc.201000329 | en |
| dc.subject | V-doped anatase TiO2 | en |
| dc.subject | GGA+U approach | en |
| dc.subject | Density functional calculations | en |
| dc.subject | Interstitial sites | en |
| dc.subject | Oxygen vacancies | en |
| dc.subject | Titanium dioxide | en |
| dc.subject | Electronic structure | en |
| dc.subject.lcsh | Titanium dioxide | en |
| dc.subject.lcsh | Doped semiconductors | en |
| dc.subject.lcsh | Electronic structure | en |
| dc.subject.lcsh | Density functionals | en |
| dc.title | First-principles calculation of electronic structure of V-doped anatase TiO2 | en |
| dc.type | Journal Article | en |
| dc.internal.availability | Full text available | en |
| dc.internal.webversions | Publisher's version | en |
| dc.internal.webversions | http://dx.doi.org/10.1002/cphc.201000329 | en |
| dc.status | Peer reviewed | en |
| dc.identifier.volume | 11 | en |
| dc.identifier.issue | 12 | en |
| dc.identifier.startpage | 2606 | en |
| dc.identifier.endpage | 2611 | en |
| dc.identifier.doi | 10.1002/cphc.201000329 | |
| dc.neeo.contributor | Long|Run|aut| | en |
| dc.neeo.contributor | English|Niall J.|aut| | en |
| dc.description.othersponsorship | Irish Centre for High-End Computing (ICHEC) | en |
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